-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 300 NOT EQUIV ATOM Fe1 LOCAL ROTATION MATRIX 0.70711 -0.70711 0.00000 0.70711 0.70711 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.250 0.750 0.000 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 2 POSITION: 0.750 0.250 0.000 0.00000 -1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 NOT EQUIV ATOM As1 LOCAL ROTATION MATRIX 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.750 0.750 0.149 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 2 POSITION: 0.250 0.250 0.851 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 NOT EQUIV ATOM Sr1 LOCAL ROTATION MATRIX 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.750 0.750 0.663 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 2 POSITION: 0.250 0.250 0.337 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 NOT EQUIV ATOM F 1 LOCAL ROTATION MATRIX 0.70711 -0.70711 0.00000 0.70711 0.70711 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.250 0.750 0.500 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 2 POSITION: 0.750 0.250 0.500 0.00000 -1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 NON-SPINPOLARIZED CALCULATION allocation of V,clm,clmsp,exc,vxc: 2 MB iff1-3,faciff 60 60 144 2.00000000000000 allocation of cfft,cfft1,ust,fft: 49 MB 1 ------------------------------ M U L T I P O L M O M E N T S ------------------------------ ATOM= 1 Fe1 Z=26.00 LM= 8 POSITION= 0.250 0.750 0.000 L= 0 M= 0 SPHERE MM = 0.267171032 0.000000000 L= 2 M= 0 SPHERE MM = 0.048273657 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 -0.654009340 L= 4 M= 0 SPHERE MM = 0.361024375 0.000000000 L= 4 M= 4 SPHERE MM = 0.190332443 0.000000000 L= -5 M= 2 SPHERE MM = 0.000000000 0.070307844 L= 6 M= 0 SPHERE MM = -0.370100314 0.000000000 L= 6 M= 4 SPHERE MM = 0.766188905 0.000000000 L= -3 M=-2 SPHERE MM = 0.000000000 0.654009340 L= 4 M=-4 SPHERE MM = 0.190332443 0.000000000 L= -5 M=-2 SPHERE MM = 0.000000000 -0.070307844 L= 6 M=-4 SPHERE MM = 0.766188905 0.000000000 ATOM= 2 As1 Z=33.00 LM= 10 POSITION= 0.750 0.250 0.000 L= 0 M= 0 SPHERE MM = 0.615651545 0.000000000 L= 1 M= 0 SPHERE MM = 0.040405606 0.000000000 L= 2 M= 0 SPHERE MM = 0.004657037 0.000000000 L= 3 M= 0 SPHERE MM = -0.147169540 0.000000000 L= 4 M= 0 SPHERE MM = 0.124312698 0.000000000 L= 4 M= 4 SPHERE MM = -0.063669239 0.000000000 L= 5 M= 0 SPHERE MM = -0.007655978 0.000000000 L= 5 M= 4 SPHERE MM = 0.087829146 0.000000000 L= 6 M= 0 SPHERE MM = -0.047327881 0.000000000 L= 6 M= 4 SPHERE MM = -0.051889532 0.000000000 L= 4 M=-4 SPHERE MM = -0.063669239 0.000000000 L= 5 M=-4 SPHERE MM = 0.087829146 0.000000000 L= 6 M=-4 SPHERE MM = -0.051889532 0.000000000 ATOM= 3 Sr1 Z=38.00 LM= 10 POSITION= 0.750 0.750 0.149 L= 0 M= 0 SPHERE MM = 0.694526860 0.000000000 L= 1 M= 0 SPHERE MM = -0.009174798 0.000000000 L= 2 M= 0 SPHERE MM = 0.001073278 0.000000000 L= 3 M= 0 SPHERE MM = 0.003536643 0.000000000 L= 4 M= 0 SPHERE MM = 0.130133353 0.000000000 L= 4 M= 4 SPHERE MM = -0.023255871 0.000000000 L= 5 M= 0 SPHERE MM = -0.055759502 0.000000000 L= 5 M= 4 SPHERE MM = 0.199417449 0.000000000 L= 6 M= 0 SPHERE MM = -0.117650614 0.000000000 L= 6 M= 4 SPHERE MM = -0.180963280 0.000000000 L= 4 M=-4 SPHERE MM = -0.023255871 0.000000000 L= 5 M=-4 SPHERE MM = 0.199417449 0.000000000 L= 6 M=-4 SPHERE MM = -0.180963280 0.000000000 ATOM= 4 F 1 Z= 9.00 LM= 8 POSITION= 0.250 0.250 0.851 L= 0 M= 0 SPHERE MM = -0.140106439 0.000000000 L= 2 M= 0 SPHERE MM = -0.008477254 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 -0.181288390 L= 4 M= 0 SPHERE MM = 0.164810090 0.000000000 L= 4 M= 4 SPHERE MM = 0.085416673 0.000000000 L= -5 M= 2 SPHERE MM = 0.000000000 -0.010929467 L= 6 M= 0 SPHERE MM = -0.137223385 0.000000000 L= 6 M= 4 SPHERE MM = 0.399281191 0.000000000 L= -3 M=-2 SPHERE MM = 0.000000000 0.181288390 L= 4 M=-4 SPHERE MM = 0.085416673 0.000000000 L= -5 M=-2 SPHERE MM = 0.000000000 0.010929467 L= 6 M=-4 SPHERE MM = 0.399281191 0.000000000 ATOM= 1 Fe1 Z=26.00 LM= 8 POSITION= 0.250 0.750 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.730803905 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.063870209 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.643105421 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.386303859 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.168673228 0.000000000 L= -5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.070838798 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.363438270 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.755204793 0.000000000 L= -3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.643105421 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.168673228 0.000000000 L= -5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.070838798 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.755204793 0.000000000 ATOM= 2 As1 Z=33.00 LM= 10 POSITION= 0.750 0.750 0.149 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.044122720 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.036719716 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.004404781 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.149979698 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.123646542 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.063122691 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.007483496 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.085620333 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.046920882 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.051703265 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.063122691 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.085620333 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.051703265 0.000000000 ATOM= 3 Sr1 Z=38.00 LM= 10 POSITION= 0.750 0.750 0.663 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.837210321 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.009343823 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.000553150 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.003772071 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.130138741 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.024256898 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.054960996 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.196511379 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.117649336 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.181886292 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.024256898 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.196511379 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.181886292 0.000000000 ATOM= 4 F 1 Z= 9.00 LM= 8 POSITION= 0.250 0.750 0.500 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.758751245 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.012961943 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.173313463 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.158629745 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.081881744 0.000000000 L= -5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.010626950 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.136346885 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.396758536 0.000000000 L= -3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.173313463 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.081881744 0.000000000 L= -5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.010626950 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.396758536 0.000000000 ATOM= 1 Fe1 Z=26.00 LM= 8 POSITION= 0.250 0.750 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.997974937 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.015596552 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.010903920 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.025279483 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.021659215 0.000000000 L= -5 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.000530955 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.006662044 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.010984112 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.010903920 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.021659215 0.000000000 L= -5 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.000530955 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.010984112 0.000000000 ATOM= 2 As1 Z=33.00 LM= 10 POSITION= 0.750 0.750 0.149 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.659774266 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = 0.003685889 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.000252255 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.002810158 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.000666156 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.000546548 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.000172482 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = 0.002208813 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000406999 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.000186267 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.000546548 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = 0.002208813 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.000186267 0.000000000 ATOM= 3 Sr1 Z=38.00 LM= 10 POSITION= 0.750 0.750 0.663 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 2.531737181 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = 0.000169025 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.001626429 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.007308715 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.000005388 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.001001027 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.000798505 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = 0.002906071 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000001278 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.000923012 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.001001027 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = 0.002906071 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.000923012 0.000000000 ATOM= 4 F 1 Z= 9.00 LM= 8 POSITION= 0.250 0.750 0.500 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.618644806 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.004484689 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.007974927 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.006180346 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.003534928 0.000000000 L= -5 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.000302517 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000876499 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.002522655 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.007974927 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.003534928 0.000000000 L= -5 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.000302517 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.002522655 0.000000000 1 ---------------------------------------- C O N V E R G E N C E PARAMETERS ---------------------------------------- CONVERGENCE PARAMETER FOR PSEUDOCHARGE: NCON= 9 MAXIMAL VALUE OF RMT(JATOM)*ABSK(NKK) : RK =28.67910 amass, r0: 55.7999992370605 8.665567264601546E-005 nuc: 1 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40766E+00 :EFG001: EFG = 0.67300 *10**21 V / m**2 V20 TOT/SRF= 0.58283 -0.03346 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.33650 0.00000 0.00000 -0.33650 0.00000 0.00000 0.00000 -0.33650 0.00000 0.00000 -0.33650 0.00000 0.00000 0.00000 0.67300 0.00000 0.00000 0.67300 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 amass, r0: 74.9000015258789 9.559009111652138E-005 nuc: 1 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.78650 *10**21 V / m**2 V20 TOT/SRF= -2.41318 -0.02329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39325 0.00000 0.00000 1.39325 0.00000 0.00000 0.00000 1.39325 0.00000 0.00000 1.39325 0.00000 0.00000 0.00000 -2.78650 0.00000 0.00000 -2.78650 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 amass, r0: 87.5999984741211 1.007133324307968E-004 nuc: 2 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10439E+00 :EFG003: EFG = -1.82846 *10**21 V / m**2 V20 TOT/SRF= -1.58349 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91423 0.00000 0.00000 0.91423 0.00000 0.00000 0.00000 0.91423 0.00000 0.00000 0.91423 0.00000 0.00000 0.00000 -1.82846 0.00000 0.00000 -1.82846 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 amass, r0: 19.0000000000000 6.051134418806754E-005 nuc: 1 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54439E+00 :EFG004: EFG = 1.67902 *10**21 V / m**2 V20 TOT/SRF= 1.45407 0.05177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83951 0.00000 0.00000 -0.83951 0.00000 0.00000 0.00000 -0.83951 0.00000 0.00000 -0.83951 0.00000 0.00000 0.00000 1.67902 0.00000 0.00000 1.67902 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 XC-potentials inside spheres (XCPOT1) Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.66480 -0.66940 0.00460 4 -0.67360 -0.67659 0.00299 6 -0.68770 -0.68791 0.00021 8 -0.70083 -0.69837 -0.00247 10 -0.70693 -0.70323 -0.00369 12 -0.70320 -0.70025 -0.00294 14 -0.69134 -0.69081 -0.00053 16 -0.67684 -0.67921 0.00237 18 -0.66625 -0.67060 0.00434 20 -0.66391 -0.66867 0.00475 22 -0.67071 -0.67424 0.00353 24 -0.68400 -0.68495 0.00095 26 -0.69801 -0.69612 -0.00189 28 -0.70629 -0.70272 -0.00357 30 -0.70503 -0.70172 -0.00332 32 -0.69481 -0.69357 -0.00124 34 -0.68034 -0.68202 0.00168 36 -0.66824 -0.67223 0.00399 38 -0.64202 -0.64804 0.00603 40 -0.65782 -0.66393 0.00612 42 -0.70507 -0.70611 0.00104 44 -0.76392 -0.75808 -0.00584 46 -0.80358 -0.79615 -0.00743 48 -0.80832 -0.80092 -0.00740 50 -0.77653 -0.76985 -0.00668 52 -0.72004 -0.71905 -0.00099 54 -0.66692 -0.67247 0.00555 56 -0.64298 -0.64906 0.00609 58 -0.65081 -0.65709 0.00628 60 -0.69089 -0.69383 0.00294 62 -0.75001 -0.74543 -0.00458 64 -0.79659 -0.78921 -0.00738 66 -0.81071 -0.80334 -0.00737 68 -0.78751 -0.78034 -0.00717 70 -0.73522 -0.73229 -0.00293 72 -0.67803 -0.68252 0.00449 74 -0.64589 -0.65210 0.00621 76 -0.63529 -0.63173 -0.00356 78 -0.67824 -0.68267 0.00443 80 -0.77144 -0.77021 -0.00123 82 -0.85799 -0.85896 0.00097 84 -0.89718 -0.90273 0.00554 86 -0.87322 -0.87574 0.00252 88 -0.79589 -0.79410 -0.00179 90 -0.69843 -0.70213 0.00370 92 -0.64077 -0.63994 -0.00082 94 -0.63232 -0.62676 -0.00557 96 -0.66181 -0.66562 0.00381 98 -0.74630 -0.74647 0.00017 100 -0.83972 -0.83926 -0.00046 102 -0.89309 -0.89807 0.00498 104 -0.88503 -0.88895 0.00392 106 -0.81886 -0.81738 -0.00147 108 -0.72153 -0.72357 0.00204 110 -0.64941 -0.65129 0.00189 112 -0.63587 -0.62421 -0.01166 114 -0.65300 -0.65177 -0.00123 116 -0.72929 -0.72957 0.00027 118 -0.83552 -0.83354 -0.00198 120 -0.91008 -0.91457 0.00450 122 -0.91933 -0.92499 0.00566 124 -0.85875 -0.85817 -0.00058 126 -0.75614 -0.75467 -0.00147 128 -0.66564 -0.66699 0.00136 130 -0.63668 -0.62595 -0.01073 132 -0.64449 -0.63978 -0.00472 134 -0.70438 -0.70625 0.00186 136 -0.81022 -0.80747 -0.00274 138 -0.89659 -0.89952 0.00293 140 -0.92403 -0.93031 0.00628 142 -0.87930 -0.88046 0.00116 144 -0.78349 -0.78090 -0.00259 146 -0.68284 -0.68525 0.00241 148 -0.63934 -0.63115 -0.00819 150 -0.66863 -0.67446 0.00583 152 -0.70519 -0.70950 0.00431 154 -0.77404 -0.77197 -0.00207 156 -0.84103 -0.83747 -0.00356 158 -0.87310 -0.87040 -0.00271 160 -0.85337 -0.85005 -0.00332 162 -0.79248 -0.78941 -0.00307 164 -0.72026 -0.72317 0.00291 166 -0.67416 -0.68003 0.00586 168 -0.66536 -0.67110 0.00574 170 -0.69241 -0.69765 0.00524 172 -0.75537 -0.75479 -0.00058 174 -0.82647 -0.82277 -0.00369 176 -0.86971 -0.86688 -0.00283 178 -0.86304 -0.86000 -0.00305 180 -0.81013 -0.80655 -0.00358 182 -0.73719 -0.73838 0.00118 184 -0.68207 -0.68778 0.00572 186 -0.76585 -0.76411 -0.00173 188 -0.76257 -0.76145 -0.00111 190 -0.75669 -0.75767 0.00098 192 -0.75851 -0.75874 0.00022 194 -0.76451 -0.76297 -0.00154 196 -0.76536 -0.76369 -0.00167 198 -0.76013 -0.75975 -0.00037 200 -0.75618 -0.75738 0.00120 202 -0.76096 -0.76031 -0.00065 204 -0.76563 -0.76392 -0.00171 206 -0.76394 -0.76251 -0.00143 208 -0.75780 -0.75831 0.00051 210 -0.75718 -0.75795 0.00077 212 -0.76329 -0.76200 -0.00129 214 -0.76579 -0.76407 -0.00173 216 -0.76178 -0.76088 -0.00090 218 -0.75635 -0.75748 0.00113 220 -0.75930 -0.75922 -0.00008 222 -0.76498 -0.76337 -0.00162 224 -0.86677 -0.86384 -0.00293 226 -0.81849 -0.81482 -0.00367 228 -0.74617 -0.74646 0.00028 230 -0.68693 -0.69246 0.00553 232 -0.66455 -0.67026 0.00572 234 -0.67781 -0.68364 0.00582 236 -0.72853 -0.73060 0.00207 238 -0.80144 -0.79806 -0.00338 240 -0.85856 -0.85538 -0.00318 242 -0.87183 -0.86907 -0.00275 244 -0.83400 -0.83035 -0.00365 246 -0.76469 -0.76331 -0.00138 248 -0.69850 -0.70334 0.00483 250 -0.66671 -0.67250 0.00579 252 -0.67111 -0.67697 0.00586 254 -0.71246 -0.71612 0.00366 256 -0.78333 -0.78069 -0.00263 258 -0.84751 -0.84406 -0.00345 260 -0.92462 -0.93098 0.00636 262 -0.88839 -0.89044 0.00205 264 -0.79698 -0.79419 -0.00279 266 -0.69311 -0.69543 0.00232 268 -0.64155 -0.63504 -0.00652 270 -0.63774 -0.62812 -0.00963 272 -0.67366 -0.67576 0.00209 274 -0.76983 -0.76769 -0.00214 276 -0.86940 -0.86967 0.00027 278 -0.92226 -0.92830 0.00604 280 -0.90384 -0.90759 0.00375 282 -0.82309 -0.82063 -0.00246 284 -0.71650 -0.71765 0.00114 286 -0.64827 -0.64536 -0.00292 288 -0.63607 -0.62465 -0.01142 290 -0.65876 -0.65898 0.00022 292 -0.74257 -0.74193 -0.00064 294 -0.84743 -0.84609 -0.00134 296 -0.91525 -0.92039 0.00514 298 -0.88955 -0.89405 0.00450 300 -0.82958 -0.82855 -0.00104 302 -0.73379 -0.73487 0.00109 304 -0.65511 -0.65810 0.00299 306 -0.63163 -0.62551 -0.00612 308 -0.64465 -0.64523 0.00058 310 -0.70969 -0.71263 0.00294 312 -0.80760 -0.80587 -0.00174 314 -0.87958 -0.88283 0.00325 316 -0.89564 -0.90097 0.00533 318 -0.84921 -0.84943 0.00022 320 -0.75889 -0.75828 -0.00062 322 -0.66952 -0.67382 0.00430 324 -0.63353 -0.62883 -0.00470 326 -0.63767 -0.63543 -0.00224 328 -0.68791 -0.69213 0.00422 330 -0.78381 -0.78219 -0.00162 332 -0.86601 -0.86776 0.00175 334 -0.81101 -0.80365 -0.00737 336 -0.79230 -0.78500 -0.00730 338 -0.74269 -0.73889 -0.00380 340 -0.68426 -0.68803 0.00377 342 -0.64809 -0.65436 0.00627 344 -0.64419 -0.65033 0.00615 346 -0.67224 -0.67732 0.00508 348 -0.72764 -0.72566 -0.00199 350 -0.78224 -0.77528 -0.00696 352 -0.80981 -0.80243 -0.00738 354 -0.80036 -0.79294 -0.00742 356 -0.75710 -0.75184 -0.00526 358 -0.69784 -0.69987 0.00202 360 -0.65405 -0.66029 0.00624 362 -0.64226 -0.64830 0.00604 364 -0.66211 -0.66800 0.00589 366 -0.71250 -0.71252 0.00003 368 -0.77041 -0.76410 -0.00631 370 -0.80624 -0.79882 -0.00742 372 -0.70574 -0.70228 -0.00346 374 -0.69645 -0.69488 -0.00158 376 -0.68216 -0.68348 0.00132 378 -0.66942 -0.67319 0.00377 380 -0.66369 -0.66848 0.00479 382 -0.66718 -0.67136 0.00418 384 -0.67857 -0.68060 0.00203 386 -0.69311 -0.69221 -0.00089 388 -0.70418 -0.70104 -0.00314 390 -0.70669 -0.70304 -0.00365 392 -0.69947 -0.69728 -0.00219 394 -0.68585 -0.68643 0.00058 396 -0.67211 -0.67538 0.00327 398 -0.66428 -0.66897 0.00469 400 -0.66546 -0.66994 0.00448 402 -0.67519 -0.67787 0.00269 404 -0.68954 -0.68937 -0.00017 406 -0.70208 -0.69936 -0.00272 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.40332E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.390 and MAX DIFF: 0.40332E-02 0.11661E-01 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.85479 -0.85486 0.00007 4 -0.85462 -0.85472 0.00010 6 -0.85455 -0.85466 0.00011 8 -0.85469 -0.85478 0.00009 10 -0.85482 -0.85488 0.00007 12 -0.85473 -0.85481 0.00008 14 -0.85457 -0.85468 0.00011 16 -0.85458 -0.85469 0.00011 18 -0.85475 -0.85483 0.00008 20 -0.85481 -0.85488 0.00007 22 -0.85466 -0.85476 0.00009 24 -0.85455 -0.85466 0.00011 26 -0.85464 -0.85474 0.00010 28 -0.85480 -0.85487 0.00007 30 -0.85477 -0.85485 0.00008 32 -0.85460 -0.85470 0.00010 34 -0.85456 -0.85467 0.00011 36 -0.85471 -0.85480 0.00009 38 -0.88622 -0.88575 -0.00047 40 -0.88399 -0.88380 -0.00019 42 -0.88082 -0.88103 0.00021 44 -0.88171 -0.88181 0.00010 46 -0.88526 -0.88491 -0.00035 48 -0.88586 -0.88544 -0.00042 50 -0.88256 -0.88256 -0.00001 52 -0.88058 -0.88082 0.00024 54 -0.88303 -0.88297 -0.00006 56 -0.88606 -0.88561 -0.00045 58 -0.88488 -0.88458 -0.00030 60 -0.88135 -0.88150 0.00015 62 -0.88105 -0.88124 0.00019 64 -0.88445 -0.88420 -0.00024 66 -0.88618 -0.88572 -0.00046 68 -0.88351 -0.88339 -0.00013 70 -0.88066 -0.88089 0.00023 72 -0.88212 -0.88217 0.00005 74 -0.88559 -0.88520 -0.00039 76 -0.91919 -0.91873 -0.00046 78 -0.90672 -0.90712 0.00040 80 -0.90148 -0.90223 0.00075 82 -0.91172 -0.91178 0.00006 84 -0.92130 -0.92070 -0.00060 86 -0.91508 -0.91490 -0.00017 88 -0.90289 -0.90355 0.00066 90 -0.90397 -0.90456 0.00059 92 -0.91662 -0.91634 -0.00028 94 -0.92086 -0.92029 -0.00057 96 -0.91000 -0.91018 0.00018 98 -0.90119 -0.90196 0.00077 100 -0.90832 -0.90861 0.00029 102 -0.92015 -0.91963 -0.00052 104 -0.91800 -0.91763 -0.00037 106 -0.90526 -0.90576 0.00050 108 -0.90205 -0.90277 0.00071 110 -0.91343 -0.91337 -0.00006 112 -0.93360 -0.93337 -0.00024 114 -0.92048 -0.92048 -0.00001 116 -0.90207 -0.90216 0.00009 118 -0.90721 -0.90733 0.00011 120 -0.92796 -0.92783 -0.00013 122 -0.93149 -0.93129 -0.00020 124 -0.91216 -0.91226 0.00009 126 -0.90069 -0.90077 0.00007 128 -0.91490 -0.91496 0.00007 130 -0.93265 -0.93243 -0.00022 132 -0.92569 -0.92560 -0.00009 134 -0.90514 -0.90525 0.00011 136 -0.90341 -0.90351 0.00010 138 -0.92318 -0.92313 -0.00005 140 -0.93336 -0.93313 -0.00023 142 -0.91770 -0.91773 0.00003 144 -0.90115 -0.90123 0.00008 146 -0.90958 -0.90969 0.00011 148 -0.92991 -0.92974 -0.00017 150 -0.90886 -0.90915 0.00029 152 -0.88976 -0.88958 -0.00018 154 -0.88204 -0.88133 -0.00071 156 -0.89730 -0.89743 0.00012 158 -0.91217 -0.91246 0.00029 160 -0.90246 -0.90270 0.00024 162 -0.88410 -0.88355 -0.00055 164 -0.88568 -0.88525 -0.00043 166 -0.90484 -0.90511 0.00027 168 -0.91149 -0.91178 0.00029 170 -0.89469 -0.89473 0.00004 172 -0.88162 -0.88088 -0.00075 174 -0.89215 -0.89209 -0.00006 176 -0.91037 -0.91067 0.00029 178 -0.90700 -0.90728 0.00028 180 -0.88758 -0.88728 -0.00031 182 -0.88288 -0.88223 -0.00064 184 -0.89992 -0.90011 0.00019 186 -0.87679 -0.87691 0.00012 188 -0.86944 -0.86966 0.00022 190 -0.85936 -0.85935 -0.00001 192 -0.86216 -0.86226 0.00010 194 -0.87361 -0.87379 0.00019 196 -0.87560 -0.87574 0.00015 198 -0.86486 -0.86503 0.00017 200 -0.85862 -0.85857 -0.00005 202 -0.86636 -0.86656 0.00020 204 -0.87625 -0.87639 0.00013 206 -0.87234 -0.87254 0.00020 208 -0.86103 -0.86109 0.00006 210 -0.86009 -0.86011 0.00002 212 -0.87094 -0.87115 0.00021 214 -0.87666 -0.87678 0.00012 216 -0.86790 -0.86811 0.00021 218 -0.85887 -0.85883 -0.00004 220 -0.86345 -0.86359 0.00014 222 -0.87470 -0.87487 0.00017 224 -0.85249 -0.85189 -0.00060 226 -0.84783 -0.84800 0.00017 228 -0.84589 -0.84636 0.00047 230 -0.84969 -0.84956 -0.00013 232 -0.85328 -0.85254 -0.00074 234 -0.85094 -0.85061 -0.00034 236 -0.84641 -0.84680 0.00039 238 -0.84681 -0.84714 0.00033 240 -0.85152 -0.85108 -0.00044 242 -0.85312 -0.85241 -0.00071 244 -0.84905 -0.84902 -0.00003 246 -0.84578 -0.84627 0.00049 248 -0.84842 -0.84850 0.00008 250 -0.85285 -0.85219 -0.00066 252 -0.85204 -0.85152 -0.00052 254 -0.84729 -0.84754 0.00026 256 -0.84610 -0.84654 0.00044 258 -0.85033 -0.85009 -0.00024 260 -0.84737 -0.84756 0.00019 262 -0.84665 -0.84672 0.00007 264 -0.84563 -0.84553 -0.00010 266 -0.84592 -0.84586 -0.00005 268 -0.84706 -0.84720 0.00014 270 -0.84725 -0.84743 0.00017 272 -0.84619 -0.84618 -0.00001 274 -0.84555 -0.84544 -0.00011 276 -0.84634 -0.84636 0.00002 278 -0.84732 -0.84750 0.00019 280 -0.84693 -0.84706 0.00012 282 -0.84580 -0.84573 -0.00007 284 -0.84570 -0.84561 -0.00009 286 -0.84680 -0.84689 0.00010 288 -0.84735 -0.84755 0.00019 290 -0.84650 -0.84654 0.00005 292 -0.84558 -0.84547 -0.00011 294 -0.84605 -0.84602 -0.00003 296 -0.84717 -0.84733 0.00016 298 -0.85116 -0.85185 0.00070 300 -0.85130 -0.85101 -0.00028 302 -0.85136 -0.85066 -0.00070 304 -0.85124 -0.85135 0.00011 306 -0.85113 -0.85200 0.00086 308 -0.85120 -0.85158 0.00037 310 -0.85134 -0.85076 -0.00059 312 -0.85133 -0.85083 -0.00050 314 -0.85119 -0.85168 0.00049 316 -0.85114 -0.85197 0.00083 318 -0.85126 -0.85123 -0.00003 320 -0.85136 -0.85064 -0.00072 322 -0.85128 -0.85112 -0.00016 324 -0.85115 -0.85192 0.00077 326 -0.85117 -0.85177 0.00060 328 -0.85132 -0.85092 -0.00040 330 -0.85135 -0.85070 -0.00065 332 -0.85122 -0.85147 0.00024 334 -0.85660 -0.85680 0.00020 336 -0.85669 -0.85661 -0.00008 338 -0.85682 -0.85632 -0.00049 340 -0.85678 -0.85640 -0.00038 342 -0.85664 -0.85672 0.00008 344 -0.85661 -0.85677 0.00016 346 -0.85675 -0.85648 -0.00027 348 -0.85683 -0.85630 -0.00052 350 -0.85673 -0.85652 -0.00021 352 -0.85661 -0.85679 0.00018 354 -0.85665 -0.85668 0.00003 356 -0.85680 -0.85637 -0.00042 358 -0.85681 -0.85635 -0.00046 360 -0.85667 -0.85665 -0.00003 362 -0.85660 -0.85680 0.00020 364 -0.85671 -0.85656 -0.00015 366 -0.85682 -0.85631 -0.00051 368 -0.85677 -0.85644 -0.00033 370 -0.85662 -0.85675 0.00012 372 -0.85957 -0.85974 0.00017 374 -0.85958 -0.85972 0.00015 376 -0.85958 -0.85972 0.00014 378 -0.85957 -0.85973 0.00016 380 -0.85956 -0.85974 0.00018 382 -0.85957 -0.85974 0.00017 384 -0.85958 -0.85972 0.00014 386 -0.85958 -0.85972 0.00014 388 -0.85957 -0.85974 0.00017 390 -0.85957 -0.85974 0.00018 392 -0.85957 -0.85973 0.00016 394 -0.85958 -0.85972 0.00014 396 -0.85957 -0.85973 0.00015 398 -0.85957 -0.85974 0.00018 400 -0.85957 -0.85974 0.00017 402 -0.85958 -0.85972 0.00015 404 -0.85958 -0.85972 0.00014 406 -0.85957 -0.85973 0.00016 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.34318E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.120 and MAX DIFF: 0.34318E-03 0.87358E-03 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.62316 -0.63014 0.00698 4 -0.62243 -0.63028 0.00785 6 -0.62212 -0.63035 0.00823 8 -0.62272 -0.63023 0.00750 10 -0.62328 -0.63012 0.00683 12 -0.62292 -0.63019 0.00727 14 -0.62220 -0.63033 0.00813 16 -0.62227 -0.63032 0.00805 18 -0.62301 -0.63017 0.00716 20 -0.62326 -0.63012 0.00686 22 -0.62262 -0.63025 0.00762 24 -0.62210 -0.63035 0.00825 26 -0.62252 -0.63027 0.00774 28 -0.62321 -0.63013 0.00691 30 -0.62309 -0.63015 0.00706 32 -0.62234 -0.63030 0.00796 34 -0.62215 -0.63034 0.00818 36 -0.62282 -0.63021 0.00738 38 -0.64006 -0.63134 -0.00872 40 -0.64186 -0.63327 -0.00859 42 -0.64168 -0.63601 -0.00567 44 -0.64210 -0.63524 -0.00687 46 -0.64100 -0.63217 -0.00883 48 -0.64044 -0.63165 -0.00879 50 -0.64223 -0.63450 -0.00773 52 -0.64151 -0.63622 -0.00529 54 -0.64218 -0.63410 -0.00809 56 -0.64024 -0.63148 -0.00875 58 -0.64131 -0.63250 -0.00881 60 -0.64197 -0.63555 -0.00642 62 -0.64182 -0.63581 -0.00601 64 -0.64161 -0.63287 -0.00873 66 -0.64011 -0.63138 -0.00873 68 -0.64206 -0.63368 -0.00838 70 -0.64157 -0.63615 -0.00542 72 -0.64220 -0.63488 -0.00731 74 -0.64070 -0.63188 -0.00882 76 -0.61555 -0.62444 0.00890 78 -0.63469 -0.63483 0.00013 80 -0.64038 -0.63920 -0.00118 82 -0.62606 -0.63066 0.00460 84 -0.61415 -0.62269 0.00854 86 -0.62051 -0.62787 0.00735 88 -0.63946 -0.63802 -0.00144 90 -0.63841 -0.63712 -0.00129 92 -0.61836 -0.62659 0.00823 94 -0.61436 -0.62305 0.00869 96 -0.62912 -0.63209 0.00298 98 -0.64050 -0.63944 -0.00106 100 -0.63207 -0.63350 0.00143 102 -0.61480 -0.62364 0.00884 104 -0.61671 -0.62544 0.00873 106 -0.63683 -0.63605 -0.00078 108 -0.64008 -0.63872 -0.00135 110 -0.62313 -0.62924 0.00611 112 -0.61632 -0.61527 -0.00105 114 -0.62142 -0.62488 0.00346 116 -0.63916 -0.63853 -0.00063 118 -0.63978 -0.63468 -0.00510 120 -0.61484 -0.61940 0.00457 122 -0.61503 -0.61682 0.00178 124 -0.63433 -0.63101 -0.00333 126 -0.63744 -0.63957 0.00212 128 -0.63009 -0.62899 -0.00110 130 -0.61563 -0.61597 0.00034 132 -0.61592 -0.62106 0.00514 134 -0.64052 -0.63623 -0.00429 136 -0.64015 -0.63752 -0.00263 138 -0.61812 -0.62290 0.00479 140 -0.61613 -0.61545 -0.00068 142 -0.62558 -0.62693 0.00135 144 -0.63810 -0.63922 0.00111 146 -0.63769 -0.63292 -0.00477 148 -0.61465 -0.61797 0.00333 150 -0.63000 -0.62667 -0.00333 152 -0.64311 -0.63733 -0.00578 154 -0.63134 -0.64182 0.01048 156 -0.64216 -0.63305 -0.00910 158 -0.62643 -0.62487 -0.00156 160 -0.63740 -0.63019 -0.00721 162 -0.63601 -0.64061 0.00460 164 -0.63882 -0.63969 0.00087 166 -0.63469 -0.62887 -0.00582 168 -0.62713 -0.62524 -0.00189 170 -0.64353 -0.63453 -0.00901 172 -0.63023 -0.64207 0.01184 174 -0.64388 -0.63596 -0.00792 176 -0.62832 -0.62585 -0.00247 178 -0.63216 -0.62769 -0.00447 180 -0.64133 -0.63858 -0.00274 182 -0.63338 -0.64133 0.00796 184 -0.64000 -0.63159 -0.00841 186 -0.64146 -0.64178 0.00033 188 -0.64471 -0.64486 0.00015 190 -0.64790 -0.64924 0.00134 192 -0.64717 -0.64800 0.00083 194 -0.64296 -0.64311 0.00015 196 -0.64204 -0.64228 0.00024 198 -0.64635 -0.64682 0.00047 200 -0.64807 -0.64957 0.00150 202 -0.64585 -0.64618 0.00033 204 -0.64172 -0.64201 0.00029 206 -0.64352 -0.64364 0.00012 208 -0.64748 -0.64850 0.00102 210 -0.64772 -0.64891 0.00119 212 -0.64411 -0.64423 0.00012 214 -0.64152 -0.64184 0.00032 216 -0.64529 -0.64552 0.00022 218 -0.64801 -0.64946 0.00144 220 -0.64679 -0.64744 0.00064 222 -0.64246 -0.64265 0.00019 224 -0.64369 -0.65069 0.00700 226 -0.65924 -0.65653 -0.00271 228 -0.66131 -0.65899 -0.00232 230 -0.65493 -0.65419 -0.00074 232 -0.63943 -0.64970 0.01027 234 -0.65062 -0.65262 0.00200 236 -0.66098 -0.65833 -0.00266 238 -0.66062 -0.65782 -0.00280 240 -0.64825 -0.65190 0.00365 242 -0.64035 -0.64991 0.00956 244 -0.65669 -0.65499 -0.00170 246 -0.66136 -0.65913 -0.00224 248 -0.65813 -0.65578 -0.00235 250 -0.64180 -0.65024 0.00844 252 -0.64589 -0.65125 0.00536 254 -0.66006 -0.65722 -0.00284 256 -0.66120 -0.65872 -0.00248 258 -0.65288 -0.65339 0.00051 260 -0.65705 -0.65121 -0.00584 262 -0.66046 -0.65711 -0.00336 264 -0.66365 -0.66550 0.00185 266 -0.66291 -0.66313 0.00022 268 -0.65866 -0.65374 -0.00491 270 -0.65768 -0.65216 -0.00552 272 -0.66210 -0.66087 -0.00123 274 -0.66383 -0.66613 0.00231 276 -0.66160 -0.65963 -0.00197 278 -0.65733 -0.65163 -0.00570 280 -0.65924 -0.65476 -0.00448 282 -0.66322 -0.66408 0.00086 284 -0.66347 -0.66488 0.00141 286 -0.65985 -0.65590 -0.00396 288 -0.65712 -0.65131 -0.00581 290 -0.66105 -0.65837 -0.00269 292 -0.66377 -0.66592 0.00215 294 -0.66254 -0.66205 -0.00049 296 -0.65813 -0.65287 -0.00526 298 -0.65869 -0.65644 -0.00225 300 -0.66163 -0.66351 0.00188 302 -0.66284 -0.66649 0.00365 304 -0.66046 -0.66067 0.00021 306 -0.65818 -0.65524 -0.00294 308 -0.65967 -0.65877 -0.00090 310 -0.66252 -0.66569 0.00317 312 -0.66227 -0.66507 0.00281 314 -0.65930 -0.65790 -0.00140 316 -0.65829 -0.65549 -0.00280 318 -0.66086 -0.66165 0.00079 320 -0.66291 -0.66665 0.00374 322 -0.66126 -0.66260 0.00135 324 -0.65846 -0.65589 -0.00257 326 -0.65897 -0.65711 -0.00186 328 -0.66197 -0.66434 0.00237 330 -0.66271 -0.66616 0.00345 332 -0.66006 -0.65970 -0.00035 334 -0.65552 -0.65608 0.00057 336 -0.65570 -0.65747 0.00178 338 -0.65587 -0.65945 0.00357 340 -0.65583 -0.65889 0.00306 342 -0.65560 -0.65668 0.00108 344 -0.65555 -0.65631 0.00076 346 -0.65579 -0.65836 0.00257 348 -0.65588 -0.65960 0.00371 350 -0.65576 -0.65807 0.00231 352 -0.65553 -0.65618 0.00065 354 -0.65563 -0.65692 0.00129 356 -0.65585 -0.65911 0.00326 358 -0.65586 -0.65930 0.00344 360 -0.65566 -0.65719 0.00152 362 -0.65552 -0.65611 0.00059 364 -0.65573 -0.65777 0.00204 366 -0.65588 -0.65955 0.00367 368 -0.65581 -0.65863 0.00282 370 -0.65557 -0.65647 0.00090 372 -0.65309 -0.65015 -0.00294 374 -0.65310 -0.65026 -0.00284 376 -0.65310 -0.65030 -0.00280 378 -0.65309 -0.65021 -0.00288 380 -0.65309 -0.65013 -0.00296 382 -0.65309 -0.65018 -0.00291 384 -0.65310 -0.65029 -0.00281 386 -0.65310 -0.65028 -0.00282 388 -0.65309 -0.65017 -0.00292 390 -0.65309 -0.65013 -0.00295 392 -0.65309 -0.65023 -0.00287 394 -0.65310 -0.65030 -0.00280 396 -0.65310 -0.65024 -0.00285 398 -0.65309 -0.65014 -0.00295 400 -0.65309 -0.65016 -0.00293 402 -0.65310 -0.65027 -0.00283 404 -0.65310 -0.65030 -0.00280 406 -0.65309 -0.65020 -0.00290 ATOM 3 AT RMT: SIGMA OF V-XC FIT: 0.46371E-02 ATOM 3 LARGEST SIGMA AT R(781)= 2.320 and MAX DIFF: 0.46371E-02 0.11837E-01 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.51630 -0.51598 -0.00032 4 -0.52546 -0.51982 -0.00564 6 -0.53737 -0.52667 -0.01069 8 -0.54381 -0.53387 -0.00993 10 -0.54497 -0.53750 -0.00747 12 -0.54440 -0.53526 -0.00914 14 -0.53966 -0.52859 -0.01108 16 -0.52856 -0.52132 -0.00724 18 -0.51787 -0.51659 -0.00128 20 -0.51533 -0.51561 0.00028 22 -0.52255 -0.51852 -0.00404 24 -0.53467 -0.52479 -0.00988 26 -0.54287 -0.53226 -0.01061 28 -0.54490 -0.53711 -0.00779 30 -0.54474 -0.53635 -0.00838 32 -0.54150 -0.53047 -0.01103 34 -0.53168 -0.52298 -0.00870 36 -0.51998 -0.51744 -0.00255 38 -0.50831 -0.51089 0.00258 40 -0.50726 -0.51170 0.00444 42 -0.53033 -0.52515 -0.00517 44 -0.54933 -0.56150 0.01216 46 -0.57960 -0.60002 0.02041 48 -0.58717 -0.60548 0.01831 50 -0.55344 -0.57240 0.01896 52 -0.53842 -0.53230 -0.00613 54 -0.50958 -0.51314 0.00356 56 -0.50802 -0.51087 0.00285 58 -0.50681 -0.51104 0.00424 60 -0.52166 -0.51963 -0.00203 62 -0.54709 -0.55082 0.00373 64 -0.57005 -0.59231 0.02226 66 -0.59130 -0.60832 0.01701 68 -0.56063 -0.58289 0.02226 70 -0.54409 -0.54095 -0.00315 72 -0.51439 -0.51569 0.00130 74 -0.50733 -0.51086 0.00352 76 -0.52792 -0.52246 -0.00546 78 -0.50905 -0.50817 -0.00089 80 -0.54549 -0.54326 -0.00224 82 -0.64949 -0.63632 -0.01318 84 -0.70269 -0.69887 -0.00382 86 -0.67576 -0.65913 -0.01663 88 -0.55824 -0.56334 0.00510 90 -0.50877 -0.51010 0.00133 92 -0.53056 -0.51807 -0.01249 94 -0.52242 -0.52554 0.00312 96 -0.51692 -0.50966 -0.00726 98 -0.53245 -0.52741 -0.00504 100 -0.61467 -0.61150 -0.00316 102 -0.69954 -0.69176 -0.00778 104 -0.69157 -0.67813 -0.01343 106 -0.58075 -0.58658 0.00583 108 -0.51792 -0.51635 -0.00157 110 -0.52627 -0.51339 -0.01288 112 -0.49229 -0.52694 0.03466 114 -0.52451 -0.50846 -0.01606 116 -0.50448 -0.50597 0.00149 118 -0.57322 -0.58422 0.01099 120 -0.69949 -0.69050 -0.00899 122 -0.70507 -0.70645 0.00139 124 -0.61646 -0.61294 -0.00352 126 -0.52366 -0.51761 -0.00605 128 -0.51218 -0.50266 -0.00951 130 -0.49812 -0.52545 0.02733 132 -0.52447 -0.51516 -0.00931 134 -0.49428 -0.50011 0.00584 136 -0.54816 -0.55766 0.00950 138 -0.68583 -0.66830 -0.01753 140 -0.70689 -0.71479 0.00789 142 -0.65839 -0.64173 -0.01667 144 -0.53834 -0.53504 -0.00330 146 -0.49835 -0.49939 0.00104 148 -0.51217 -0.52124 0.00908 150 -0.49852 -0.49790 -0.00062 152 -0.50019 -0.49962 -0.00056 154 -0.53025 -0.52949 -0.00076 156 -0.56023 -0.58569 0.02546 158 -0.63281 -0.62092 -0.01189 160 -0.58760 -0.59867 0.01107 162 -0.52313 -0.54238 0.01925 164 -0.50976 -0.50362 -0.00615 166 -0.49641 -0.49724 0.00083 168 -0.50009 -0.49849 -0.00159 170 -0.49547 -0.49756 0.00210 172 -0.53084 -0.51853 -0.01231 174 -0.53526 -0.57134 0.03608 176 -0.62542 -0.61697 -0.00846 178 -0.61027 -0.60936 -0.00092 180 -0.52186 -0.55659 0.03473 182 -0.52201 -0.50987 -0.01214 184 -0.49482 -0.49695 0.00213 186 -0.51561 -0.51707 0.00146 188 -0.52744 -0.51985 -0.00759 190 -0.53111 -0.52380 -0.00731 192 -0.53206 -0.52268 -0.00938 194 -0.52140 -0.51826 -0.00314 196 -0.51788 -0.51751 -0.00037 198 -0.53141 -0.52162 -0.00979 200 -0.53054 -0.52410 -0.00644 202 -0.53047 -0.52104 -0.00943 204 -0.51665 -0.51727 0.00062 206 -0.52345 -0.51874 -0.00470 208 -0.53190 -0.52313 -0.00876 210 -0.53154 -0.52351 -0.00803 212 -0.52550 -0.51928 -0.00623 214 -0.51587 -0.51712 0.00125 216 -0.52913 -0.52044 -0.00869 218 -0.53075 -0.52400 -0.00675 220 -0.53193 -0.52217 -0.00975 222 -0.51950 -0.51785 -0.00166 224 -0.61884 -0.61359 -0.00525 226 -0.52666 -0.56396 0.03730 228 -0.52733 -0.51390 -0.01343 230 -0.49474 -0.49711 0.00236 232 -0.50051 -0.49866 -0.00184 234 -0.49545 -0.49701 0.00156 236 -0.51586 -0.50645 -0.00941 238 -0.52095 -0.54936 0.02841 240 -0.59979 -0.60435 0.00457 242 -0.63006 -0.61943 -0.01063 244 -0.54685 -0.57863 0.03178 246 -0.53184 -0.52374 -0.00810 248 -0.49722 -0.49838 0.00116 250 -0.49941 -0.49823 -0.00118 252 -0.49748 -0.49755 0.00007 254 -0.50441 -0.50135 -0.00306 256 -0.52684 -0.53572 0.00888 258 -0.57416 -0.59241 0.01825 260 -0.70708 -0.71585 0.00876 262 -0.67412 -0.65543 -0.01868 264 -0.54273 -0.54577 0.00304 266 -0.49462 -0.49917 0.00455 268 -0.51932 -0.51837 -0.00095 270 -0.50461 -0.52364 0.01903 272 -0.50463 -0.50062 -0.00402 274 -0.53225 -0.52562 -0.00663 276 -0.63880 -0.62747 -0.01133 278 -0.70628 -0.71163 0.00536 280 -0.69404 -0.68008 -0.01396 282 -0.55780 -0.57055 0.01275 284 -0.49765 -0.50235 0.00469 286 -0.52637 -0.51180 -0.01457 288 -0.49380 -0.52656 0.03277 290 -0.51936 -0.50535 -0.01402 292 -0.51373 -0.51105 -0.00268 294 -0.59363 -0.59843 0.00481 296 -0.70296 -0.69936 -0.00360 298 -0.69632 -0.68570 -0.01062 300 -0.59679 -0.59894 0.00215 302 -0.52498 -0.52127 -0.00371 304 -0.52187 -0.51132 -0.01054 306 -0.52047 -0.52637 0.00590 308 -0.52932 -0.51569 -0.01363 310 -0.51227 -0.51264 0.00037 312 -0.56779 -0.57465 0.00686 314 -0.68485 -0.66922 -0.01564 316 -0.70158 -0.69618 -0.00539 318 -0.63272 -0.62404 -0.00868 320 -0.53940 -0.53476 -0.00465 322 -0.51235 -0.50855 -0.00380 324 -0.52514 -0.52422 -0.00093 326 -0.52996 -0.52037 -0.00959 328 -0.50772 -0.50864 0.00092 330 -0.55130 -0.55282 0.00152 332 -0.66398 -0.64809 -0.01589 334 -0.59184 -0.60867 0.01684 336 -0.56518 -0.58778 0.02259 338 -0.54585 -0.54576 -0.00009 340 -0.51776 -0.51747 -0.00029 342 -0.50700 -0.51091 0.00391 344 -0.50770 -0.51085 0.00315 346 -0.51166 -0.51425 0.00260 348 -0.54163 -0.53645 -0.00518 350 -0.55666 -0.57774 0.02108 352 -0.58973 -0.60724 0.01752 354 -0.57495 -0.59641 0.02146 356 -0.54813 -0.55609 0.00796 358 -0.52593 -0.52219 -0.00374 360 -0.50685 -0.51129 0.00444 362 -0.50823 -0.51088 0.00265 364 -0.50813 -0.51230 0.00416 366 -0.53458 -0.52853 -0.00606 368 -0.55103 -0.56696 0.01593 370 -0.58374 -0.60306 0.01931 372 -0.54484 -0.53678 -0.00806 374 -0.54224 -0.53138 -0.01086 376 -0.53320 -0.52387 -0.00933 378 -0.52122 -0.51795 -0.00327 380 -0.51509 -0.51552 0.00043 382 -0.51886 -0.51698 -0.00188 384 -0.53013 -0.52213 -0.00800 386 -0.54064 -0.52954 -0.01110 388 -0.54459 -0.53584 -0.00875 390 -0.54495 -0.53735 -0.00760 392 -0.54339 -0.53309 -0.01030 394 -0.53606 -0.52572 -0.01034 396 -0.52397 -0.51914 -0.00483 398 -0.51574 -0.51577 0.00003 400 -0.51701 -0.51625 -0.00076 402 -0.52700 -0.52054 -0.00645 404 -0.53857 -0.52763 -0.01094 406 -0.54414 -0.53460 -0.00954 ATOM 4 AT RMT: SIGMA OF V-XC FIT: 0.11711E-01 ATOM 4 LARGEST SIGMA AT R(779)= 2.261 and MAX DIFF: 0.13476E-01 0.37298E-01 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.70563E+00 0.00000E+00 -0.70563E+00 0.00000E+00 0 0 1 -0.31596E-01 -0.14745E-17 -0.31596E-01 -0.14745E-17 0 0 2 -0.15903E-01 0.97943E-17 -0.15903E-01 0.97943E-17 0 0 3 0.13841E-02 -0.11322E-16 0.13841E-02 -0.11322E-16 0 0 4 -0.17354E-02 0.17415E-16 -0.17354E-02 0.17415E-16 0 0 5 0.10569E-01 -0.14693E-16 0.10569E-01 -0.14693E-16 0 0 6 0.26986E-02 0.45725E-16 0.26986E-02 0.45725E-16 0 0 7 -0.20776E-03 -0.27382E-16 -0.20776E-03 -0.27382E-16 0 0 8 0.22768E-02 -0.32745E-17 0.22768E-02 -0.32745E-17 0 0 9 0.98672E-03 0.30127E-16 0.98672E-03 0.30127E-16 0 0 10 0.60342E-03 -0.67446E-17 0.60342E-03 -0.67446E-17 0 0 11 0.85586E-03 0.88074E-17 0.85586E-03 0.88074E-17 0 0 12 0.73609E-04 0.48828E-17 0.73609E-04 0.48828E-17 0 0 13 0.26005E-03 0.83332E-17 0.26005E-03 0.83332E-17 0 0 14 0.31418E-03 -0.11653E-16 0.31418E-03 -0.11653E-16 0 0 15 0.33693E-03 0.19833E-16 0.33693E-03 0.19833E-16 0 0 16 0.12458E-03 -0.41375E-16 0.12458E-03 -0.41375E-16 0 0 17 0.23849E-03 0.14640E-16 0.23849E-03 0.14640E-16 0 0 18 0.42002E-04 0.99218E-17 0.42002E-04 0.99218E-17 0 0 19 -0.11166E-03 -0.18972E-16 -0.11166E-03 -0.18972E-16 0 0 20 -0.34817E-04 0.19055E-16 -0.34817E-04 0.19055E-16 0 0 21 -0.20232E-05 -0.20822E-16 -0.20232E-05 -0.20822E-16 0 0 22 -0.12253E-04 0.25352E-17 -0.12253E-04 0.25352E-17 0 0 23 0.45192E-04 0.12545E-16 0.45192E-04 0.12545E-16 0 0 24 0.89613E-05 -0.61498E-17 0.89613E-05 -0.61498E-17 0 0 25 -0.71602E-04 0.16273E-16 -0.71602E-04 0.16273E-16 0 0 26 -0.18350E-04 -0.12531E-16 -0.18350E-04 -0.12531E-16 0 0 27 0.92289E-05 -0.27139E-16 0.92289E-05 -0.27139E-16 0 0 28 0.11971E-04 0.42619E-16 0.11971E-04 0.42619E-16 0 0 29 0.29498E-04 -0.35088E-16 0.29498E-04 -0.35088E-16 0 0 30 0.23189E-04 0.11212E-16 0.23189E-04 0.11212E-16 0 0 31 -0.17403E-04 0.26133E-16 -0.17403E-04 0.26133E-16 0 0 32 0.15618E-05 -0.99261E-16 0.15618E-05 -0.99261E-16 0 0 33 0.15700E-04 0.70016E-16 0.15700E-04 0.70016E-16 0 0 34 0.14740E-04 -0.13333E-16 0.14740E-04 -0.13333E-16 0 0 35 0.23416E-04 -0.34253E-17 0.23416E-04 -0.34253E-17 0 0 36 0.18875E-04 0.00000E+00 0.18875E-04 0.00000E+00 0 0 37 0.48897E-05 0.24730E-17 0.48897E-05 0.24730E-17 0 0 38 0.54400E-05 0.16346E-16 0.54400E-05 0.16346E-16 0 0 39 0.14581E-04 0.54482E-17 0.14581E-04 0.54482E-17 0 0 40 0.12159E-04 -0.32073E-18 0.12159E-04 -0.32073E-18 0 0 41 0.15307E-04 0.96014E-18 0.15307E-04 0.96014E-18 0 0 42 0.13685E-04 -0.36698E-17 0.13685E-04 -0.36698E-17 0 0 43 0.67404E-05 -0.36373E-16 0.67404E-05 -0.36373E-16 0 0 44 0.58681E-05 0.43985E-16 0.58681E-05 0.43985E-16 0 0 45 0.84676E-05 -0.24713E-16 0.84676E-05 -0.24713E-16 0 0 46 0.83475E-05 0.47663E-16 0.83475E-05 0.47663E-16 0 0 47 0.81481E-05 -0.86357E-16 0.81481E-05 -0.86357E-16 0 0 48 0.81592E-05 0.11550E-15 0.81592E-05 0.11550E-15 0 0 49 0.48029E-05 -0.10971E-16 0.48029E-05 -0.10971E-16 0 0 50 0.38667E-05 -0.31949E-16 0.38667E-05 -0.31949E-16 0 0 51 0.47432E-05 0.10200E-15 0.47432E-05 0.10200E-15 0 0 52 0.46577E-05 -0.12113E-15 0.46577E-05 -0.12113E-15 0 0 53 0.44950E-05 0.77347E-16 0.44950E-05 0.77347E-16 0 0 54 0.43167E-05 0.99252E-17 0.43167E-05 0.99252E-17 0 0 55 0.31537E-05 -0.24637E-16 0.31537E-05 -0.24637E-16 0 0 56 0.23374E-05 0.12370E-16 0.23374E-05 0.12370E-16 0 0 57 0.26559E-05 -0.24518E-17 0.26559E-05 -0.24518E-17 0 0 58 0.26097E-05 -0.25854E-16 0.26097E-05 -0.25854E-16 0 0 59 0.24703E-05 0.16366E-16 0.24703E-05 0.16366E-16 0 0 60 0.23842E-05 0.14250E-16 0.23842E-05 0.14250E-16 0 0 61 0.19069E-05 -0.62471E-17 0.19069E-05 -0.62471E-17 0 0 62 0.14968E-05 0.13644E-16 0.14968E-05 0.13644E-16 0 0 63 0.15078E-05 -0.51632E-16 0.15078E-05 -0.51632E-16 0 0 64 0.15218E-05 0.60355E-16 0.15218E-05 0.60355E-16 0 0 65 0.14487E-05 -0.34186E-16 0.14487E-05 -0.34186E-16 0 0 66 0.14068E-05 0.10499E-16 0.14068E-05 0.10499E-16 0 0 67 0.12344E-05 0.18019E-16 0.12344E-05 0.18019E-16 0 0 68 0.10443E-05 -0.40022E-16 0.10443E-05 -0.40022E-16 0 0 69 0.10061E-05 -0.79874E-17 0.10061E-05 -0.79874E-17 0 0 70 0.10326E-05 0.77202E-17 0.10326E-05 0.77202E-17 0 0 71 0.10714E-05 -0.25480E-17 0.10714E-05 -0.25480E-17 0 0 72 0.11043E-05 0.00000E+00 0.11043E-05 0.00000E+00 0 0 73 0.10714E-05 0.66374E-18 0.10714E-05 0.66374E-18 0 0 74 0.10326E-05 -0.86820E-17 0.10326E-05 -0.86820E-17 0 0 75 0.10061E-05 0.82923E-17 0.10061E-05 0.82923E-17 0 0 76 0.10443E-05 0.40497E-16 0.10443E-05 0.40497E-16 0 0 77 0.12344E-05 -0.18366E-16 0.12344E-05 -0.18366E-16 0 0 78 0.14068E-05 -0.10300E-16 0.14068E-05 -0.10300E-16 0 0 79 0.14487E-05 0.31939E-16 0.14487E-05 0.31939E-16 0 0 80 0.15218E-05 -0.62267E-16 0.15218E-05 -0.62267E-16 0 0 81 0.15078E-05 0.51646E-16 0.15078E-05 0.51646E-16 0 0 82 0.14968E-05 -0.14434E-16 0.14968E-05 -0.14434E-16 0 0 83 0.19069E-05 0.77383E-17 0.19069E-05 0.77383E-17 0 0 84 0.23842E-05 -0.14277E-16 0.23842E-05 -0.14277E-16 0 0 85 0.24703E-05 -0.16595E-16 0.24703E-05 -0.16595E-16 0 0 86 0.26097E-05 0.26348E-16 0.26097E-05 0.26348E-16 0 0 87 0.26559E-05 0.25838E-17 0.26559E-05 0.25838E-17 0 0 88 0.23374E-05 -0.12636E-16 0.23374E-05 -0.12636E-16 0 0 89 0.31537E-05 0.24687E-16 0.31537E-05 0.24687E-16 0 0 90 0.43167E-05 -0.99218E-17 0.43167E-05 -0.99218E-17 0 0 91 0.44950E-05 -0.77526E-16 0.44950E-05 -0.77526E-16 0 0 92 0.46577E-05 0.12198E-15 0.46577E-05 0.12198E-15 0 0 93 0.47432E-05 -0.10188E-15 0.47432E-05 -0.10188E-15 0 0 94 0.38667E-05 0.32360E-16 0.38667E-05 0.32360E-16 0 0 95 0.48029E-05 0.10928E-16 0.48029E-05 0.10928E-16 0 0 96 0.81592E-05 -0.11534E-15 0.81592E-05 -0.11534E-15 0 0 97 0.81481E-05 0.85683E-16 0.81481E-05 0.85683E-16 0 0 98 0.83475E-05 -0.49922E-16 0.83475E-05 -0.49922E-16 0 0 99 0.84676E-05 0.24781E-16 0.84676E-05 0.24781E-16 0 0100 0.58681E-05 -0.43567E-16 0.58681E-05 -0.43567E-16 0 0101 0.67404E-05 0.36803E-16 0.67404E-05 0.36803E-16 0 0102 0.13685E-04 0.37555E-17 0.13685E-04 0.37555E-17 0 0103 0.15307E-04 -0.18367E-18 0.15307E-04 -0.18367E-18 0 0104 0.12159E-04 -0.24603E-18 0.12159E-04 -0.24603E-18 0 0105 0.14581E-04 -0.53146E-17 0.14581E-04 -0.53146E-17 0 0106 0.54400E-05 -0.16842E-16 0.54400E-05 -0.16842E-16 0 0107 0.48897E-05 -0.34253E-17 0.48897E-05 -0.34253E-17 0 0108 0.18875E-04 0.00000E+00 0.18875E-04 0.00000E+00 0 0109 0.23416E-04 -0.10359E-17 0.23416E-04 -0.10359E-17 0 0110 0.14740E-04 0.11083E-16 0.14740E-04 0.11083E-16 0 0111 0.15700E-04 -0.69882E-16 0.15700E-04 -0.69882E-16 0 0112 0.15618E-05 0.98146E-16 0.15618E-05 0.98146E-16 0 0113 -0.17403E-04 -0.26233E-16 -0.17403E-04 -0.26233E-16 0 0114 0.23189E-04 -0.10907E-16 0.23189E-04 -0.10907E-16 0 0115 0.29498E-04 0.36106E-16 0.29498E-04 0.36106E-16 0 0116 0.11971E-04 -0.41982E-16 0.11971E-04 -0.41982E-16 0 0117 0.92289E-05 0.27152E-16 0.92289E-05 0.27152E-16 0 0118 -0.18350E-04 0.13945E-16 -0.18350E-04 0.13945E-16 0 0119 -0.71602E-04 -0.16125E-16 -0.71602E-04 -0.16125E-16 0 0120 0.89613E-05 0.60642E-17 0.89613E-05 0.60642E-17 0 0121 0.45192E-04 -0.11546E-16 0.45192E-04 -0.11546E-16 0 0122 -0.12253E-04 -0.11644E-17 -0.12253E-04 -0.11644E-17 0 0123 -0.20232E-05 0.20776E-16 -0.20232E-05 0.20776E-16 0 0124 -0.34817E-04 -0.19093E-16 -0.34817E-04 -0.19093E-16 0 0125 -0.11166E-03 0.19081E-16 -0.11166E-03 0.19081E-16 0 0126 0.42002E-04 -0.99252E-17 0.42002E-04 -0.99252E-17 0 0127 0.23849E-03 -0.15741E-16 0.23849E-03 -0.15741E-16 0 0128 0.12458E-03 0.40931E-16 0.12458E-03 0.40931E-16 0 0129 0.33693E-03 -0.19941E-16 0.33693E-03 -0.19941E-16 0 0130 0.31418E-03 0.11606E-16 0.31418E-03 0.11606E-16 0 0131 0.26005E-03 -0.86959E-17 0.26005E-03 -0.86959E-17 0 0132 0.73609E-04 -0.48152E-17 0.73609E-04 -0.48152E-17 0 0133 0.85586E-03 -0.89610E-17 0.85586E-03 -0.89610E-17 0 0134 0.60342E-03 0.63243E-17 0.60342E-03 0.63243E-17 0 0135 0.98672E-03 -0.30223E-16 0.98672E-03 -0.30223E-16 0 0136 0.22768E-02 0.20755E-17 0.22768E-02 0.20755E-17 0 0137 -0.20776E-03 0.27239E-16 -0.20776E-03 0.27239E-16 0 0138 0.26986E-02 -0.46629E-16 0.26986E-02 -0.46629E-16 0 0139 0.10569E-01 0.11439E-16 0.10569E-01 0.11439E-16 0 0140 -0.17354E-02 -0.20120E-16 -0.17354E-02 -0.20120E-16 0 0141 0.13841E-02 0.10845E-16 0.13841E-02 0.10845E-16 0 0142 -0.15903E-01 -0.45608E-17 -0.15903E-01 -0.45608E-17 0 0143 -0.31596E-01 0.16751E-16 -0.31596E-01 0.16751E-16 v-mean, v0,u0 (3.979079048335998E-002,-1.688036375186330E-017) (2.053005063084375E-003,-1.688036375186330E-017) (552.939175134159,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Fe1 L= 0 : -525.723833 1878.881424 SPHERE CHARGE L= 2 : 0.000152 -0.000066 SPHERE CHARGE L= 3 : 0.007925 0.005148 SPHERE CHARGE L= 4 : 0.000369 0.000177 SPHERE CHARGE L= 4 : 0.000168 -0.000001 SPHERE CHARGE L= 5 : 0.000008 0.000010 SPHERE CHARGE L= 6 : 0.000008 0.000006 SPHERE CHARGE L= 6 : 0.000121 0.000141 SPHERE CHARGE TOTAL= -525.715083 SPHERE= 2 Fe1 L= 0 : -525.723833 1878.881424 SPHERE CHARGE L= 2 : 0.000152 -0.000066 SPHERE CHARGE L= 3 : 0.007925 0.005148 SPHERE CHARGE L= 4 : 0.000369 0.000177 SPHERE CHARGE L= 4 : 0.000168 -0.000001 SPHERE CHARGE L= 5 : 0.000008 0.000010 SPHERE CHARGE L= 6 : 0.000008 0.000006 SPHERE CHARGE L= 6 : 0.000121 0.000141 SPHERE CHARGE TOTAL= -525.715083 SPHERE= 3 As1 L= 0 : -938.882719 3390.505966 SPHERE CHARGE L= 1 : 0.000592 0.000363 SPHERE CHARGE L= 2 : 0.000004 0.000004 SPHERE CHARGE L= 3 : 0.000239 -0.000103 SPHERE CHARGE L= 4 : 0.000114 0.000114 SPHERE CHARGE L= 4 : 0.000055 0.000049 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000048 0.000066 SPHERE CHARGE L= 6 : 0.000002 0.000002 SPHERE CHARGE L= 6 : 0.000006 0.000009 SPHERE CHARGE TOTAL= -938.881660 SPHERE= 4 As1 L= 0 : -938.882719 3390.505966 SPHERE CHARGE L= 1 : 0.000592 0.000363 SPHERE CHARGE L= 2 : 0.000004 0.000004 SPHERE CHARGE L= 3 : 0.000239 -0.000103 SPHERE CHARGE L= 4 : 0.000114 0.000114 SPHERE CHARGE L= 4 : 0.000055 0.000049 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000048 0.000066 SPHERE CHARGE L= 6 : 0.000002 0.000002 SPHERE CHARGE L= 6 : 0.000006 0.000009 SPHERE CHARGE TOTAL= -938.881660 SPHERE= 5 Sr1 L= 0 : -1287.451965 4863.908379 SPHERE CHARGE L= 1 : 0.000035 0.000049 SPHERE CHARGE L= 2 : 0.000001 0.000002 SPHERE CHARGE L= 3 : -0.000003 -0.000017 SPHERE CHARGE L= 4 : -0.000008 -0.000004 SPHERE CHARGE L= 4 : -0.000006 -0.000010 SPHERE CHARGE L= 5 : 0.000001 0.000003 SPHERE CHARGE L= 5 : -0.000002 0.000003 SPHERE CHARGE L= 6 : -0.000001 -0.000003 SPHERE CHARGE L= 6 : -0.000006 -0.000011 SPHERE CHARGE TOTAL= -1287.451953 SPHERE= 6 Sr1 L= 0 : -1287.451965 4863.908379 SPHERE CHARGE L= 1 : 0.000035 0.000049 SPHERE CHARGE L= 2 : 0.000001 0.000002 SPHERE CHARGE L= 3 : -0.000003 -0.000017 SPHERE CHARGE L= 4 : -0.000008 -0.000004 SPHERE CHARGE L= 4 : -0.000006 -0.000010 SPHERE CHARGE L= 5 : 0.000001 0.000003 SPHERE CHARGE L= 5 : -0.000002 0.000003 SPHERE CHARGE L= 6 : -0.000001 -0.000003 SPHERE CHARGE L= 6 : -0.000006 -0.000011 SPHERE CHARGE TOTAL= -1287.451953 SPHERE= 7 F 1 L= 0 : -50.704084 120.303644 SPHERE CHARGE L= 2 : 0.000023 0.000023 SPHERE CHARGE L= 3 : 0.002599 0.004582 SPHERE CHARGE L= 4 : 0.000230 0.000402 SPHERE CHARGE L= 4 : 0.000133 0.000222 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000005 0.000007 SPHERE CHARGE L= 6 : 0.000094 0.000161 SPHERE CHARGE TOTAL= -50.701000 SPHERE= 8 F 1 L= 0 : -50.704084 120.303644 SPHERE CHARGE L= 2 : 0.000023 0.000023 SPHERE CHARGE L= 3 : 0.002599 0.004582 SPHERE CHARGE L= 4 : 0.000230 0.000402 SPHERE CHARGE L= 4 : 0.000133 0.000222 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000005 0.000007 SPHERE CHARGE L= 6 : 0.000094 0.000161 SPHERE CHARGE TOTAL= -50.701000 PLANE WAVE CONTRIBUTION TOTAL= -0.567593 2. CONSTANT TERMS (H) SPHERE 1 Fe1 = -15.602754 SPHERE 2 As1 = -37.259910 SPHERE 3 Sr1 = -42.309866 SPHERE 4 F 1 = -0.523049 -------------------------------------------------------------------------------- TOTAL VALUE = -5701.762565 (H) :DEN : DENSITY INTEGRALS = -11403.525130 :DEN : DENSITY INTEGRALS = -11403.525130 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45174 0.32813 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21501 -0.45174 -0.76327 v5,v5c,v5x -0.36597 0.32813 -0.69410 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19301 0.78471 -0.59169 v5,v5c,v5x 0.19301 0.78471 -0.59169 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 4.3 100. PERCENT TIME MULTIPOLMOMENTS: 0.1 2. PERCENT TIME COULOMB POT INT: 0.1 2. PERCENT TIME COULOMB POT RMT: 0.1 3. PERCENT TIME COULOMB POT SPH: 0.1 2. PERCENT TIME XCPOT SPHERES : 2.4 56. PERCENT TIME XCPOT INTERST : 1.3 30. PERCENT TIME TOTAL ENERGY : 0.1 3. PERCENT TIME REAN0, REAN3 : 0.11 0.01 TIME REANALYSE : 0.1 3. PERCENT